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List of works by Stefan Kuhn

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The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

scientific article from 2003
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

scientific article
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

scientific article
Bioclipse: an open source workbench for chemo- and bioinformatics

scientific article published on 22 February 2007
NMRShiftDB – compound identification and structure elucidation support through a free community-built web database

scientific article (publication date: October 2004)
Bioclipse 2: a scriptable integration platform for the life sciences

scientific article
Building blocks for automated elucidation of metabolites: machine learning methods for NMR prediction

scientific article
NMRShiftDB - Constructing a Free Chemical Information System with Open-Source Components

scientific article
Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2 – a free in‐house NMR database with integrated LIMS for academic service laboratories

scientific article published on May 21, 2015
Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data

peer-reviewed article
Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

scientific article published on 20 September 2017
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.

scientific article published on 14 April 2018
Rapid prediction of NMR spectral properties with quantified uncertainty

scientific article published on 06 August 2019
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics.

abstract about a scientific article published in 2003
The Three Pillars of Natural Product Dereplication. Alkaloids from the Bulbs of Urceolina peruviana (C. Presl) J.F. Macbr. as a Preliminary Test Case

scientific article published on 27 January 2021
The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public

scientific article published on 5 October 2017
An integrated approach for mixture analysis using MS and NMR techniques

scientific article published on 01 August 2019
Applying NMR compound identification using NMRfilter to match predicted to experimental data

scientific article published on 21 November 2020
Progress on an open source computer-assisted structure elucidation suite (SENECA)

Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics

Future challenges and new approaches: general discussion

scientific article published on 01 August 2019
Data mining and visualisation: general discussion

scientific article published on 01 August 2019
Stereo-Aware Extension of HOSE Codes

scientific article published on 23 April 2019
Easy Structural Dereplication of Natural Products by Means of Predicted Carbon‐13 Nuclear Magnetic Resonance Spectroscopy Data

scientific article published on 7 November 2022
A pilot study for fragment identification using 2D NMR and deep learning

scientific article published on 04 September 2021
Eine offene NMR-Datenbank

Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry

scientific article published on 19 December 2023
Data format standards in analytical chemistry

scientific article published in 2022
Modelling of DNA mismatch repair with a reversible process calculus

scientific article published in 2022

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